8-[(4-fluoro-3-methylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 586643
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)F)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H21FN2O2/c1-12-9-13(3-4-14(12)17)10-19-7-5-16(6-8-19)11-18(2)15(20)21-16/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: NQXURWYXDARYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-fluoro-3-methylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-fluoro-3-methylbenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.31452814
• LogD (pH = 7.4): 1.4539995
• Log P: 2.1960013
• 摩尔折射率: 79.1248 cm^3
• 极化性: 30.31234 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.47
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2